REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uv6_1_H DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.021 0.000 1.165 1 L CA 0.000 54.849 54.840 0.014 0.000 0.813 1 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 2 D N -0.304 120.063 120.400 -0.055 0.000 2.437 2 D HA 0.370 5.010 4.640 -0.000 0.000 0.259 2 D C 0.727 176.950 176.300 -0.129 0.000 1.118 2 D CA -0.562 53.398 54.000 -0.067 0.000 1.017 2 D CB 1.035 41.806 40.800 -0.048 0.000 1.120 2 D HN 0.405 nan 8.370 nan 0.000 0.541 3 R N -0.397 120.037 120.500 -0.111 0.000 2.091 3 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 3 R C 2.065 178.284 176.300 -0.135 0.000 1.136 3 R CA 1.807 57.822 56.100 -0.142 0.000 0.959 3 R CB -0.531 29.718 30.300 -0.086 0.000 0.856 3 R HN 0.619 nan 8.270 nan 0.000 0.437 4 A N 1.108 123.873 122.820 -0.092 0.000 1.902 4 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 4 A C 1.559 179.111 177.584 -0.053 0.000 1.181 4 A CA 1.795 53.792 52.037 -0.067 0.000 0.623 4 A CB -0.375 18.585 19.000 -0.066 0.000 0.818 4 A HN 0.210 nan 8.150 nan 0.000 0.443 5 D N 0.048 120.403 120.400 -0.075 0.000 2.117 5 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 5 D C 1.849 178.117 176.300 -0.053 0.000 0.987 5 D CA 1.195 55.172 54.000 -0.039 0.000 0.829 5 D CB -0.360 40.405 40.800 -0.059 0.000 0.961 5 D HN 0.519 nan 8.370 nan 0.000 0.460 6 I N 0.404 120.846 120.570 -0.214 0.000 2.226 6 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 6 I C 2.324 178.301 176.117 -0.234 0.000 1.100 6 I CA 0.717 61.787 61.300 -0.384 0.000 1.374 6 I CB -0.067 37.422 38.000 -0.852 0.000 1.057 6 I HN -0.044 nan 8.210 nan 0.000 0.413 7 L N -1.005 120.126 121.223 -0.153 0.000 2.156 7 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 7 L C 2.561 179.434 176.870 0.005 0.000 1.095 7 L CA 0.992 55.787 54.840 -0.074 0.000 0.770 7 L CB -0.619 41.407 42.059 -0.056 0.000 0.914 7 L HN 0.221 nan 8.230 nan 0.000 0.439 8 Y N 1.336 121.585 120.300 -0.085 0.000 2.114 8 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 8 Y C 2.471 178.345 175.900 -0.042 0.000 1.143 8 Y CA 1.774 59.841 58.100 -0.055 0.000 1.135 8 Y CB -0.229 38.200 38.460 -0.053 0.000 0.980 8 Y HN 0.212 nan 8.280 nan 0.000 0.499 9 N N 0.598 119.282 118.700 -0.027 0.000 2.084 9 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 9 N C 2.025 177.470 175.510 -0.108 0.000 1.030 9 N CA 1.986 54.976 53.050 -0.100 0.000 0.849 9 N CB -0.579 37.909 38.487 0.002 0.000 1.012 9 N HN 0.457 nan 8.380 nan 0.000 0.423 10 I N 0.876 121.408 120.570 -0.064 0.000 2.127 10 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 10 I C 2.651 178.736 176.117 -0.054 0.000 1.075 10 I CA 1.017 62.300 61.300 -0.028 0.000 1.334 10 I CB -0.168 37.830 38.000 -0.004 0.000 1.040 10 I HN 0.113 nan 8.210 nan 0.000 0.405 11 R N 0.411 120.860 120.500 -0.084 0.000 2.081 11 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 11 R C 2.320 178.540 176.300 -0.133 0.000 1.131 11 R CA 1.378 57.426 56.100 -0.086 0.000 0.960 11 R CB -0.019 30.235 30.300 -0.077 0.000 0.856 11 R HN 0.338 nan 8.270 nan 0.000 0.436 12 Q N -0.749 118.904 119.800 -0.246 0.000 2.230 12 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 12 Q C 1.647 177.559 176.000 -0.147 0.000 0.963 12 Q CA 1.942 57.584 55.803 -0.268 0.000 0.866 12 Q CB 0.464 28.899 28.738 -0.504 0.000 0.931 12 Q HN 0.562 nan 8.270 nan 0.000 0.452 13 T N -4.756 109.735 114.554 -0.105 0.000 2.975 13 T HA 0.189 4.539 4.350 -0.000 0.000 0.261 13 T C 0.875 175.567 174.700 -0.013 0.000 0.984 13 T CA -0.066 62.004 62.100 -0.050 0.000 0.911 13 T CB 0.385 69.231 68.868 -0.037 0.000 1.127 13 T HN -0.031 nan 8.240 nan 0.000 0.514 14 S N 1.512 117.208 115.700 -0.006 0.000 2.576 14 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 14 S C -0.124 174.500 174.600 0.039 0.000 1.339 14 S CA -0.557 57.664 58.200 0.034 0.000 1.039 14 S CB 0.142 63.373 63.200 0.052 0.000 0.902 14 S HN 0.284 nan 8.310 nan 0.000 0.516 15 R N 3.979 124.519 120.500 0.066 0.000 2.443 15 R HA 0.266 4.606 4.340 -0.000 0.000 0.287 15 R C -2.240 174.135 176.300 0.125 0.000 1.425 15 R CA -1.942 54.198 56.100 0.067 0.000 1.300 15 R CB 0.995 31.319 30.300 0.040 0.000 1.129 15 R HN 0.497 nan 8.270 nan 0.000 0.577 16 P HA -0.129 nan 4.420 nan 0.000 0.220 16 P C 0.649 178.093 177.300 0.239 0.000 1.148 16 P CA 1.083 64.285 63.100 0.170 0.000 0.803 16 P CB 0.302 32.051 31.700 0.081 0.000 0.782 17 D N -1.018 119.490 120.400 0.181 0.000 2.349 17 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 17 D C 0.144 176.578 176.300 0.224 0.000 1.029 17 D CA 0.297 54.416 54.000 0.198 0.000 0.879 17 D CB -0.304 40.565 40.800 0.114 0.000 0.906 17 D HN 0.025 nan 8.370 nan 0.000 0.528 18 V N 2.294 122.309 119.914 0.169 0.000 2.313 18 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 18 V C 0.461 176.329 176.094 -0.377 0.000 1.017 18 V CA -1.134 61.152 62.300 -0.024 0.000 0.823 18 V CB 1.466 33.268 31.823 -0.036 0.000 1.010 18 V HN 0.124 nan 8.190 nan 0.000 0.443 19 I N 8.388 128.609 120.570 -0.582 0.000 2.742 19 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 19 I C -1.376 174.243 176.117 -0.829 0.000 1.186 19 I CA -1.045 59.496 61.300 -1.265 0.000 1.417 19 I CB 1.215 38.771 38.000 -0.740 0.000 1.377 19 I HN 0.473 nan 8.210 nan 0.000 0.556 20 P HA 0.054 nan 4.420 nan 0.000 0.226 20 P C -0.220 176.898 177.300 -0.304 0.000 1.783 20 P CA -0.205 62.652 63.100 -0.406 0.000 0.980 20 P CB -0.420 31.133 31.700 -0.246 0.000 1.967 21 T N 2.466 116.847 114.554 -0.289 0.000 2.888 21 T HA 0.055 4.405 4.350 -0.000 0.000 0.301 21 T C 0.373 175.004 174.700 -0.116 0.000 1.001 21 T CA 0.422 62.410 62.100 -0.188 0.000 1.147 21 T CB -0.042 68.727 68.868 -0.166 0.000 0.931 21 T HN 0.161 nan 8.240 nan 0.000 0.541 22 Q N 5.174 124.926 119.800 -0.081 0.000 2.462 22 Q HA 0.343 4.683 4.340 -0.000 0.000 0.247 22 Q C 0.414 176.391 176.000 -0.038 0.000 1.044 22 Q CA -0.170 55.602 55.803 -0.052 0.000 0.803 22 Q CB 0.798 29.514 28.738 -0.037 0.000 1.190 22 Q HN 0.802 nan 8.270 nan 0.000 0.507 23 R N 0.288 120.767 120.500 -0.036 0.000 3.983 23 R HA -0.224 4.116 4.340 -0.000 0.000 0.410 23 R C 0.526 176.809 176.300 -0.027 0.000 0.241 23 R CA 0.923 57.007 56.100 -0.027 0.000 1.310 23 R CB -1.322 28.967 30.300 -0.019 0.000 1.082 23 R HN 0.625 nan 8.270 nan 0.000 0.524 24 D N 1.291 121.680 120.400 -0.018 0.000 2.315 24 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 24 D C 0.441 176.732 176.300 -0.015 0.000 0.977 24 D CA 1.524 55.516 54.000 -0.014 0.000 0.894 24 D CB -0.204 40.592 40.800 -0.007 0.000 0.910 24 D HN 0.252 nan 8.370 nan 0.000 0.490 25 R N 1.067 121.555 120.500 -0.020 0.000 2.582 25 R HA 0.361 4.701 4.340 -0.000 0.000 0.271 25 R C -2.127 174.156 176.300 -0.029 0.000 1.078 25 R CA -1.501 54.588 56.100 -0.017 0.000 1.127 25 R CB 0.230 30.523 30.300 -0.013 0.000 1.038 25 R HN 0.127 nan 8.270 nan 0.000 0.500 26 P HA -0.017 nan 4.420 nan 0.000 0.269 26 P C -0.587 176.694 177.300 -0.031 0.000 1.215 26 P CA -0.166 62.918 63.100 -0.027 0.000 0.780 26 P CB 0.523 32.224 31.700 0.001 0.000 0.898 27 V N 2.013 121.891 119.914 -0.060 0.000 2.439 27 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 27 V C 1.031 177.156 176.094 0.050 0.000 1.040 27 V CA -0.244 62.038 62.300 -0.030 0.000 1.002 27 V CB 0.003 31.751 31.823 -0.126 0.000 1.000 27 V HN 0.680 nan 8.190 nan 0.000 0.477 28 A N 6.232 129.103 122.820 0.086 0.000 2.410 28 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 28 A C -0.214 177.478 177.584 0.181 0.000 1.232 28 A CA -0.183 51.919 52.037 0.108 0.000 0.893 28 A CB -0.067 18.985 19.000 0.087 0.000 1.131 28 A HN 0.649 nan 8.150 nan 0.000 0.530 29 V N 3.787 123.806 119.914 0.176 0.000 2.370 29 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 29 V C 0.508 176.709 176.094 0.178 0.000 1.023 29 V CA -0.185 62.254 62.300 0.231 0.000 0.857 29 V CB 1.472 33.396 31.823 0.168 0.000 0.985 29 V HN 0.981 nan 8.190 nan 0.000 0.443 30 S N 4.701 120.518 115.700 0.195 0.000 2.525 30 S HA 0.846 5.316 4.470 -0.000 0.000 0.290 30 S C -0.788 173.895 174.600 0.138 0.000 1.152 30 S CA -0.671 57.611 58.200 0.136 0.000 1.072 30 S CB 1.843 65.110 63.200 0.111 0.000 1.027 30 S HN 0.410 nan 8.310 nan 0.000 0.500 31 V N 1.911 121.882 119.914 0.094 0.000 2.656 31 V HA 0.864 4.984 4.120 -0.000 0.000 0.307 31 V C -0.363 175.757 176.094 0.044 0.000 1.051 31 V CA -0.560 61.786 62.300 0.077 0.000 0.893 31 V CB 1.743 33.598 31.823 0.052 0.000 0.999 31 V HN 1.084 nan 8.190 nan 0.000 0.426 32 S N 5.137 120.860 115.700 0.038 0.000 2.649 32 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 32 S C -1.397 173.196 174.600 -0.012 0.000 1.176 32 S CA -0.619 57.589 58.200 0.013 0.000 0.988 32 S CB 0.967 64.192 63.200 0.042 0.000 1.071 32 S HN 0.604 nan 8.310 nan 0.000 0.478 33 L N 4.870 126.021 121.223 -0.120 0.000 2.275 33 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 33 L C -0.025 176.664 176.870 -0.302 0.000 1.046 33 L CA -0.700 53.971 54.840 -0.281 0.000 0.805 33 L CB 1.182 42.825 42.059 -0.694 0.000 1.193 33 L HN 0.560 nan 8.230 nan 0.000 0.426 34 K N 4.545 124.835 120.400 -0.183 0.000 2.367 34 K HA 0.419 4.739 4.320 -0.000 0.000 0.263 34 K C -0.918 175.558 176.600 -0.207 0.000 1.000 34 K CA -0.536 55.691 56.287 -0.099 0.000 0.891 34 K CB 1.499 34.040 32.500 0.068 0.000 1.117 34 K HN 0.208 nan 8.250 nan 0.000 0.443 35 F N 2.866 122.843 119.950 0.045 0.000 2.456 35 F HA 0.091 4.618 4.527 -0.000 0.000 0.358 35 F C 1.690 177.583 175.800 0.156 0.000 1.095 35 F CA -0.422 57.641 58.000 0.106 0.000 1.216 35 F CB 0.504 39.522 39.000 0.030 0.000 1.125 35 F HN 0.369 nan 8.300 nan 0.000 0.549 36 I N 1.104 121.821 120.570 0.245 0.000 3.172 36 I HA 0.108 4.278 4.170 -0.000 0.000 0.278 36 I C 0.504 176.620 176.117 -0.003 0.000 1.174 36 I CA 0.715 62.035 61.300 0.032 0.000 1.445 36 I CB -0.583 37.317 38.000 -0.168 0.000 1.175 36 I HN 0.478 nan 8.210 nan 0.000 0.447 37 N N 0.076 118.881 118.700 0.176 0.000 2.598 37 N HA 0.470 5.210 4.740 -0.000 0.000 0.263 37 N C -1.527 174.141 175.510 0.265 0.000 1.254 37 N CA -0.349 52.723 53.050 0.037 0.000 0.863 37 N CB 3.042 41.513 38.487 -0.028 0.000 1.586 37 N HN -0.155 nan 8.380 nan 0.000 0.491 38 I N 2.886 123.594 120.570 0.230 0.000 2.439 38 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 38 I C 0.951 177.143 176.117 0.124 0.000 1.023 38 I CA -0.280 61.060 61.300 0.066 0.000 1.100 38 I CB 1.790 39.688 38.000 -0.169 0.000 1.238 38 I HN 0.428 nan 8.210 nan 0.000 0.445 39 L N 4.165 125.438 121.223 0.083 0.000 2.425 39 L HA 0.342 4.681 4.340 -0.000 0.000 0.215 39 L C 0.498 177.462 176.870 0.157 0.000 1.065 39 L CA 0.511 55.431 54.840 0.132 0.000 0.842 39 L CB 0.354 42.467 42.059 0.089 0.000 1.033 39 L HN 0.565 nan 8.230 nan 0.000 0.474 40 E N -0.471 119.780 120.200 0.086 0.000 2.354 40 E HA 0.513 4.863 4.350 -0.000 0.000 0.283 40 E C -1.722 174.894 176.600 0.028 0.000 0.938 40 E CA -0.359 56.105 56.400 0.107 0.000 0.777 40 E CB 2.585 32.337 29.700 0.087 0.000 1.222 40 E HN -0.254 nan 8.360 nan 0.000 0.423 41 V N 3.701 123.667 119.914 0.087 0.000 2.841 41 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 41 V C -1.059 175.106 176.094 0.119 0.000 1.090 41 V CA -0.894 61.442 62.300 0.061 0.000 0.930 41 V CB 2.250 34.076 31.823 0.006 0.000 1.014 41 V HN 0.687 nan 8.190 nan 0.000 0.425 42 N N 2.218 120.974 118.700 0.094 0.000 2.549 42 N HA 0.242 4.982 4.740 -0.000 0.000 0.281 42 N C 0.403 175.957 175.510 0.073 0.000 1.084 42 N CA -0.325 52.776 53.050 0.084 0.000 0.862 42 N CB 2.288 40.815 38.487 0.066 0.000 1.333 42 N HN 0.860 nan 8.380 nan 0.000 0.523 43 E N 3.020 123.262 120.200 0.070 0.000 2.208 43 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 43 E C 1.168 177.791 176.600 0.039 0.000 0.988 43 E CA 0.773 57.203 56.400 0.050 0.000 0.828 43 E CB 0.304 30.029 29.700 0.041 0.000 0.763 43 E HN 0.678 nan 8.360 nan 0.000 0.478 44 I N 0.495 121.089 120.570 0.040 0.000 2.193 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 44 I C 2.554 178.690 176.117 0.033 0.000 1.084 44 I CA 1.636 62.956 61.300 0.033 0.000 1.365 44 I CB -0.182 37.836 38.000 0.031 0.000 1.064 44 I HN 0.220 nan 8.210 nan 0.000 0.410 45 T N -2.693 111.884 114.554 0.038 0.000 3.100 45 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 45 T C 0.796 175.522 174.700 0.044 0.000 1.118 45 T CA -0.082 62.041 62.100 0.037 0.000 1.058 45 T CB -0.256 68.634 68.868 0.036 0.000 0.953 45 T HN 0.269 nan 8.240 nan 0.000 0.515 46 N N 2.139 120.868 118.700 0.049 0.000 2.714 46 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 46 N C -0.982 174.570 175.510 0.070 0.000 1.024 46 N CA 0.847 53.931 53.050 0.057 0.000 0.726 46 N CB -1.142 37.376 38.487 0.051 0.000 0.908 46 N HN 0.768 nan 8.380 nan 0.000 0.542 47 E N -0.702 119.540 120.200 0.071 0.000 2.266 47 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 47 E C -0.803 175.843 176.600 0.077 0.000 0.879 47 E CA -0.792 55.653 56.400 0.075 0.000 0.762 47 E CB 2.852 32.585 29.700 0.054 0.000 1.199 47 E HN -0.020 nan 8.360 nan 0.000 0.422 48 V N 1.883 121.853 119.914 0.093 0.000 2.925 48 V HA 0.351 4.471 4.120 -0.000 0.000 0.311 48 V C -1.570 174.582 176.094 0.097 0.000 1.104 48 V CA -0.596 61.742 62.300 0.063 0.000 0.954 48 V CB 2.333 34.177 31.823 0.036 0.000 1.022 48 V HN 0.671 nan 8.190 nan 0.000 0.427 49 D N 3.228 123.657 120.400 0.049 0.000 2.629 49 D HA 0.681 5.321 4.640 -0.000 0.000 0.250 49 D C -1.489 174.869 176.300 0.097 0.000 1.126 49 D CA -0.020 54.026 54.000 0.077 0.000 0.852 49 D CB 2.085 42.913 40.800 0.046 0.000 1.335 49 D HN 0.291 nan 8.370 nan 0.000 0.518 50 V N 3.201 123.241 119.914 0.210 0.000 2.932 50 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 50 V C -0.662 175.662 176.094 0.382 0.000 1.147 50 V CA -0.749 61.734 62.300 0.305 0.000 0.951 50 V CB 2.465 34.532 31.823 0.406 0.000 1.031 50 V HN 0.408 nan 8.190 nan 0.000 0.426 51 V N 5.492 125.612 119.914 0.344 0.000 2.448 51 V HA 0.726 4.846 4.120 -0.000 0.000 0.295 51 V C -0.779 175.496 176.094 0.302 0.000 1.025 51 V CA -0.522 61.899 62.300 0.201 0.000 0.859 51 V CB 1.306 33.188 31.823 0.098 0.000 0.988 51 V HN 0.786 nan 8.190 nan 0.000 0.431 52 F N 1.738 121.751 119.950 0.105 0.000 2.631 52 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 52 F C -1.626 174.246 175.800 0.121 0.000 1.097 52 F CA -1.529 56.444 58.000 -0.044 0.000 0.952 52 F CB 1.236 40.052 39.000 -0.307 0.000 1.307 52 F HN 0.316 nan 8.300 nan 0.000 0.450 53 W N 2.464 123.752 121.300 -0.020 0.000 2.331 53 W HA 0.442 5.102 4.660 -0.000 0.000 0.306 53 W C -0.181 176.343 176.519 0.009 0.000 1.162 53 W CA -0.912 56.374 57.345 -0.099 0.000 1.232 53 W CB 1.210 30.590 29.460 -0.132 0.000 1.235 53 W HN 0.720 nan 8.180 nan 0.000 0.479 54 Q N 2.986 122.900 119.800 0.190 0.000 2.655 54 Q HA 0.086 4.426 4.340 -0.000 0.000 0.228 54 Q C 0.096 176.124 176.000 0.046 0.000 1.186 54 Q CA -0.211 55.698 55.803 0.176 0.000 1.004 54 Q CB 0.448 29.322 28.738 0.227 0.000 1.242 54 Q HN 0.436 nan 8.270 nan 0.000 0.558 55 Q N 2.437 122.282 119.800 0.075 0.000 2.263 55 Q HA 0.088 4.428 4.340 -0.000 0.000 0.270 55 Q C -1.067 174.988 176.000 0.092 0.000 1.104 55 Q CA 0.555 56.391 55.803 0.054 0.000 0.909 55 Q CB 0.546 29.330 28.738 0.077 0.000 1.214 55 Q HN 0.457 nan 8.270 nan 0.000 0.400 56 T N 3.215 117.848 114.554 0.132 0.000 2.824 56 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 56 T C -0.667 174.228 174.700 0.325 0.000 0.993 56 T CA -0.467 61.796 62.100 0.272 0.000 0.967 56 T CB 1.840 70.934 68.868 0.377 0.000 0.960 56 T HN 0.379 nan 8.240 nan 0.000 0.441 57 T N 3.373 118.136 114.554 0.349 0.000 2.916 57 T HA 0.731 5.081 4.350 -0.000 0.000 0.298 57 T C -1.668 173.273 174.700 0.401 0.000 1.031 57 T CA -0.696 61.521 62.100 0.196 0.000 0.993 57 T CB 0.850 69.773 68.868 0.092 0.000 1.045 57 T HN 0.761 nan 8.240 nan 0.000 0.454 58 W N 1.099 122.461 121.300 0.102 0.000 2.926 58 W HA 0.752 5.412 4.660 -0.000 0.000 0.361 58 W C -1.637 174.938 176.519 0.094 0.000 1.195 58 W CA -0.858 56.556 57.345 0.115 0.000 1.177 58 W CB 0.532 30.110 29.460 0.197 0.000 1.453 58 W HN 0.474 nan 8.180 nan 0.000 0.571 59 S N 1.290 117.153 115.700 0.272 0.000 2.475 59 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 59 S C -1.678 173.069 174.600 0.244 0.000 1.119 59 S CA -0.355 57.915 58.200 0.117 0.000 1.085 59 S CB 0.906 64.154 63.200 0.080 0.000 1.028 59 S HN 0.426 nan 8.310 nan 0.000 0.489 60 D N 2.136 122.614 120.400 0.130 0.000 2.358 60 D HA 0.243 4.883 4.640 -0.000 0.000 0.253 60 D C 0.771 177.104 176.300 0.056 0.000 1.288 60 D CA -0.433 53.651 54.000 0.140 0.000 0.950 60 D CB 0.698 41.651 40.800 0.254 0.000 1.197 60 D HN 0.437 nan 8.370 nan 0.000 0.550 61 R N 1.010 121.524 120.500 0.023 0.000 2.193 61 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 61 R C 1.693 178.004 176.300 0.018 0.000 1.110 61 R CA 1.694 57.795 56.100 0.002 0.000 0.988 61 R CB 0.145 30.439 30.300 -0.011 0.000 0.871 61 R HN 0.470 nan 8.270 nan 0.000 0.458 62 T N -2.047 112.526 114.554 0.032 0.000 3.072 62 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 62 T C 1.685 176.431 174.700 0.077 0.000 1.127 62 T CA 0.617 62.743 62.100 0.043 0.000 1.107 62 T CB -0.044 68.844 68.868 0.033 0.000 0.910 62 T HN 0.188 nan 8.240 nan 0.000 0.513 63 L N 0.582 121.864 121.223 0.098 0.000 2.509 63 L HA 0.426 4.766 4.340 -0.000 0.000 0.222 63 L C 1.767 178.782 176.870 0.242 0.000 1.123 63 L CA -0.304 54.633 54.840 0.162 0.000 0.856 63 L CB -0.592 41.564 42.059 0.161 0.000 0.985 63 L HN 0.292 nan 8.230 nan 0.000 0.456 64 A N 0.698 123.588 122.820 0.117 0.000 2.466 64 A HA 0.230 4.550 4.320 -0.000 0.000 0.238 64 A C -0.736 176.965 177.584 0.194 0.000 1.074 64 A CA 0.042 52.090 52.037 0.018 0.000 0.774 64 A CB -0.116 18.840 19.000 -0.074 0.000 1.015 64 A HN 0.410 nan 8.150 nan 0.000 0.498 65 W N 0.506 121.804 121.300 -0.004 0.000 3.062 65 W HA 0.553 5.213 4.660 0.000 0.000 0.336 65 W C -0.788 175.729 176.519 -0.004 0.000 1.224 65 W CA -1.103 56.242 57.345 0.001 0.000 1.159 65 W CB 0.690 30.155 29.460 0.007 0.000 1.454 65 W HN 0.683 nan 8.180 nan 0.000 0.569 66 N N 1.225 120.041 118.700 0.194 0.000 2.416 66 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 66 N C 0.702 176.318 175.510 0.176 0.000 1.195 66 N CA 0.288 53.390 53.050 0.088 0.000 0.943 66 N CB 0.768 39.308 38.487 0.089 0.000 1.115 66 N HN 0.572 nan 8.380 nan 0.000 0.481 67 S N 1.578 117.281 115.700 0.005 0.000 2.602 67 S HA 0.050 4.520 4.470 -0.000 0.000 0.246 67 S C 1.406 176.023 174.600 0.028 0.000 1.009 67 S CA -0.519 57.727 58.200 0.077 0.000 1.052 67 S CB 0.349 63.506 63.200 -0.072 0.000 0.778 67 S HN 0.471 nan 8.310 nan 0.000 0.455 68 S N 1.608 117.304 115.700 -0.006 0.000 2.344 68 S HA -0.061 4.409 4.470 -0.000 0.000 0.217 68 S C 0.687 175.120 174.600 -0.279 0.000 1.033 68 S CA 0.884 58.989 58.200 -0.159 0.000 1.017 68 S CB -0.283 62.821 63.200 -0.161 0.000 0.941 68 S HN 0.806 nan 8.310 nan 0.000 0.430 69 H N 0.676 119.787 119.070 0.067 0.000 2.429 69 H HA 0.569 5.125 4.556 -0.000 0.000 0.237 69 H C -0.873 174.498 175.328 0.072 0.000 1.378 69 H CA -0.217 55.864 56.048 0.056 0.000 1.170 69 H CB 0.022 29.807 29.762 0.038 0.000 1.671 69 H HN 0.151 nan 8.280 nan 0.000 0.541 70 S N 1.386 117.195 115.700 0.181 0.000 2.607 70 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 70 S C -2.698 172.028 174.600 0.210 0.000 1.148 70 S CA -1.239 57.076 58.200 0.191 0.000 0.833 70 S CB 2.752 66.115 63.200 0.271 0.000 1.130 70 S HN 0.182 nan 8.310 nan 0.000 0.470 71 P HA 0.183 nan 4.420 nan 0.000 0.268 71 P C -0.103 177.412 177.300 0.359 0.000 1.205 71 P CA 0.099 63.321 63.100 0.204 0.000 0.771 71 P CB 0.604 32.377 31.700 0.121 0.000 0.858 72 D N 1.191 121.726 120.400 0.225 0.000 2.224 72 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 72 D C 0.188 176.630 176.300 0.237 0.000 0.965 72 D CA 1.459 55.555 54.000 0.159 0.000 0.852 72 D CB 0.469 41.301 40.800 0.055 0.000 0.947 72 D HN 0.426 nan 8.370 nan 0.000 0.494 73 Q N -0.775 119.211 119.800 0.309 0.000 2.377 73 Q HA 0.512 4.852 4.340 -0.000 0.000 0.279 73 Q C -1.407 174.733 176.000 0.234 0.000 1.049 73 Q CA -1.011 54.966 55.803 0.290 0.000 0.825 73 Q CB 3.215 32.027 28.738 0.124 0.000 1.401 73 Q HN -0.018 nan 8.270 nan 0.000 0.404 74 V N -2.137 117.901 119.914 0.208 0.000 3.078 74 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 74 V C -0.682 175.440 176.094 0.046 0.000 1.138 74 V CA -0.756 61.578 62.300 0.058 0.000 1.007 74 V CB 2.191 33.975 31.823 -0.065 0.000 1.045 74 V HN 0.673 nan 8.190 nan 0.000 0.432 75 S N 1.362 117.068 115.700 0.011 0.000 2.480 75 S HA 0.811 5.281 4.470 -0.000 0.000 0.286 75 S C -0.456 174.141 174.600 -0.005 0.000 1.180 75 S CA -0.471 57.732 58.200 0.005 0.000 1.075 75 S CB 1.313 64.511 63.200 -0.003 0.000 0.996 75 S HN 0.829 nan 8.310 nan 0.000 0.487 76 V N 5.296 125.208 119.914 -0.004 0.000 2.638 76 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 76 V C -2.520 173.561 176.094 -0.022 0.000 1.052 76 V CA -2.350 59.943 62.300 -0.010 0.000 0.885 76 V CB 1.823 33.648 31.823 0.003 0.000 0.999 76 V HN 0.593 nan 8.190 nan 0.000 0.424 77 P HA 0.180 nan 4.420 nan 0.000 0.265 77 P C 1.130 178.392 177.300 -0.064 0.000 1.193 77 P CA -0.011 63.066 63.100 -0.039 0.000 0.765 77 P CB 0.471 32.155 31.700 -0.027 0.000 0.823 78 I N 0.887 121.384 120.570 -0.122 0.000 2.614 78 I HA -0.197 3.973 4.170 -0.000 0.000 0.258 78 I C 1.770 177.825 176.117 -0.103 0.000 1.189 78 I CA 1.670 62.863 61.300 -0.178 0.000 1.462 78 I CB -0.922 36.846 38.000 -0.388 0.000 1.092 78 I HN 0.252 nan 8.210 nan 0.000 0.442 79 S N 0.749 116.406 115.700 -0.072 0.000 2.440 79 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 79 S C 1.820 176.410 174.600 -0.017 0.000 1.010 79 S CA 1.489 59.664 58.200 -0.041 0.000 0.972 79 S CB -0.766 62.415 63.200 -0.031 0.000 0.774 79 S HN 0.552 nan 8.310 nan 0.000 0.501 80 S N 0.905 116.598 115.700 -0.011 0.000 2.575 80 S HA 0.448 4.918 4.470 -0.000 0.000 0.215 80 S C 0.201 174.827 174.600 0.044 0.000 0.966 80 S CA -0.232 57.974 58.200 0.009 0.000 0.911 80 S CB -0.255 62.945 63.200 -0.000 0.000 0.780 80 S HN 0.445 nan 8.310 nan 0.000 0.514 81 L N -0.347 120.911 121.223 0.058 0.000 2.333 81 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 81 L C -0.631 176.344 176.870 0.174 0.000 1.014 81 L CA -1.068 53.859 54.840 0.145 0.000 0.820 81 L CB 1.150 43.314 42.059 0.176 0.000 1.352 81 L HN 0.276 nan 8.230 nan 0.000 0.421 82 W N 2.374 123.722 121.300 0.080 0.000 2.216 82 W HA 0.505 5.165 4.660 -0.000 0.000 0.326 82 W C -1.109 175.413 176.519 0.006 0.000 1.319 82 W CA 0.004 57.362 57.345 0.021 0.000 1.213 82 W CB 0.773 30.235 29.460 0.002 0.000 1.171 82 W HN 0.089 nan 8.180 nan 0.000 0.557 83 V N 8.622 127.926 119.914 -1.017 0.000 2.709 83 V HA 0.367 4.487 4.120 -0.000 0.000 0.308 83 V C -1.777 173.134 176.094 -1.972 0.000 1.062 83 V CA -2.125 59.433 62.300 -1.237 0.000 0.901 83 V CB 1.971 33.453 31.823 -0.567 0.000 1.003 83 V HN 0.480 nan 8.190 nan 0.000 0.425 84 P HA 0.112 nan 4.420 nan 0.000 0.268 84 P C -0.491 176.468 177.300 -0.568 0.000 1.204 84 P CA -0.061 62.284 63.100 -1.258 0.000 0.768 84 P CB 0.505 31.756 31.700 -0.748 0.000 0.842 85 D N 3.559 123.810 120.400 -0.248 0.000 2.885 85 D HA 0.039 4.679 4.640 -0.000 0.000 0.234 85 D C 0.158 176.529 176.300 0.119 0.000 1.129 85 D CA -0.034 53.962 54.000 -0.006 0.000 0.991 85 D CB -0.772 40.138 40.800 0.182 0.000 1.137 85 D HN 0.269 nan 8.370 nan 0.000 0.459 86 L N 0.352 121.603 121.223 0.047 0.000 2.426 86 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 86 L C 0.640 177.600 176.870 0.150 0.000 1.169 86 L CA -0.386 54.528 54.840 0.124 0.000 0.836 86 L CB 0.835 42.935 42.059 0.069 0.000 1.112 86 L HN 0.288 nan 8.230 nan 0.000 0.465 87 A N 2.309 125.269 122.820 0.234 0.000 2.498 87 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 87 A C -0.685 177.019 177.584 0.200 0.000 1.075 87 A CA -0.578 51.571 52.037 0.186 0.000 0.714 87 A CB 1.649 20.713 19.000 0.107 0.000 1.299 87 A HN 0.727 nan 8.150 nan 0.000 0.407 88 A N 1.035 123.963 122.820 0.179 0.000 2.343 88 A HA 0.530 4.850 4.320 -0.000 0.000 0.305 88 A C 0.154 177.925 177.584 0.311 0.000 1.308 88 A CA -0.409 51.752 52.037 0.206 0.000 0.949 88 A CB -0.451 18.784 19.000 0.391 0.000 1.148 88 A HN 0.782 nan 8.150 nan 0.000 0.545 89 Y N 2.040 122.462 120.300 0.203 0.000 2.315 89 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 89 Y C 1.830 177.835 175.900 0.175 0.000 1.154 89 Y CA 1.584 59.819 58.100 0.226 0.000 1.229 89 Y CB -0.427 38.199 38.460 0.276 0.000 0.980 89 Y HN 0.831 nan 8.280 nan 0.000 0.540 90 N N 0.047 118.949 118.700 0.336 0.000 2.273 90 N HA 0.250 4.990 4.740 -0.000 0.000 0.231 90 N C 0.072 175.767 175.510 0.308 0.000 1.134 90 N CA 0.265 53.481 53.050 0.277 0.000 0.856 90 N CB -0.222 38.406 38.487 0.235 0.000 1.068 90 N HN 0.042 nan 8.380 nan 0.000 0.510 91 A N 1.172 124.139 122.820 0.245 0.000 2.425 91 A HA 0.445 4.765 4.320 -0.000 0.000 0.249 91 A C 1.093 178.634 177.584 -0.073 0.000 1.084 91 A CA -0.590 51.434 52.037 -0.021 0.000 0.781 91 A CB -0.035 18.923 19.000 -0.070 0.000 1.019 91 A HN 0.516 nan 8.150 nan 0.000 0.490 92 I N -0.230 120.248 120.570 -0.153 0.000 4.050 92 I HA 0.324 4.494 4.170 -0.000 0.000 0.327 92 I C 0.198 176.244 176.117 -0.118 0.000 1.473 92 I CA 0.190 61.434 61.300 -0.094 0.000 1.124 92 I CB -0.104 37.869 38.000 -0.045 0.000 1.129 92 I HN 0.474 nan 8.210 nan 0.000 0.428 93 S N 0.989 116.585 115.700 -0.173 0.000 2.588 93 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 93 S C -0.607 173.904 174.600 -0.148 0.000 1.130 93 S CA -0.901 57.214 58.200 -0.141 0.000 0.855 93 S CB 1.968 65.088 63.200 -0.133 0.000 1.116 93 S HN 0.367 nan 8.310 nan 0.000 0.472 94 K N 0.489 120.823 120.400 -0.111 0.000 2.295 94 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 94 K C -2.628 173.919 176.600 -0.089 0.000 1.011 94 K CA -1.460 54.767 56.287 -0.099 0.000 0.953 94 K CB -0.608 31.843 32.500 -0.082 0.000 0.956 94 K HN 0.370 nan 8.250 nan 0.000 0.477 95 P HA -0.033 nan 4.420 nan 0.000 0.265 95 P C -0.948 176.318 177.300 -0.058 0.000 1.222 95 P CA 0.285 63.355 63.100 -0.049 0.000 0.767 95 P CB 0.475 32.171 31.700 -0.007 0.000 0.801 96 E N 3.048 123.206 120.200 -0.070 0.000 2.052 96 E HA 0.197 4.547 4.350 -0.000 0.000 0.283 96 E C -0.601 175.953 176.600 -0.076 0.000 1.071 96 E CA -0.634 55.729 56.400 -0.061 0.000 0.851 96 E CB 0.480 30.147 29.700 -0.054 0.000 1.066 96 E HN 0.174 nan 8.360 nan 0.000 0.396 97 V N 7.232 127.112 119.914 -0.058 0.000 2.427 97 V HA 0.014 4.134 4.120 -0.000 0.000 0.268 97 V C 1.250 177.313 176.094 -0.052 0.000 1.046 97 V CA 0.118 62.381 62.300 -0.061 0.000 0.970 97 V CB 0.818 32.628 31.823 -0.021 0.000 1.001 97 V HN 0.774 nan 8.190 nan 0.000 0.476 98 L N 3.759 124.942 121.223 -0.067 0.000 2.446 98 L HA 0.104 4.444 4.340 -0.000 0.000 0.219 98 L C 1.219 178.061 176.870 -0.047 0.000 1.116 98 L CA 0.450 55.262 54.840 -0.046 0.000 0.844 98 L CB -0.241 41.797 42.059 -0.035 0.000 0.970 98 L HN 0.799 nan 8.230 nan 0.000 0.457 99 T N -3.045 111.469 114.554 -0.066 0.000 2.950 99 T HA 0.524 4.874 4.350 -0.000 0.000 0.288 99 T C -2.557 172.121 174.700 -0.037 0.000 1.035 99 T CA -2.087 59.968 62.100 -0.074 0.000 1.028 99 T CB 1.164 69.944 68.868 -0.146 0.000 1.109 99 T HN -0.257 nan 8.240 nan 0.000 0.514 100 P HA 0.134 nan 4.420 nan 0.000 0.265 100 P C -0.356 176.971 177.300 0.045 0.000 1.193 100 P CA -0.134 62.964 63.100 -0.002 0.000 0.765 100 P CB 0.189 31.880 31.700 -0.015 0.000 0.823 101 Q N 2.412 122.247 119.800 0.058 0.000 3.150 101 Q HA 0.263 4.603 4.340 -0.000 0.000 0.297 101 Q C -0.485 175.546 176.000 0.051 0.000 1.382 101 Q CA 0.005 55.873 55.803 0.109 0.000 1.059 101 Q CB -0.207 28.561 28.738 0.051 0.000 1.559 101 Q HN 0.438 nan 8.270 nan 0.000 0.548 102 L N 0.410 121.697 121.223 0.106 0.000 2.386 102 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 102 L C -0.476 176.460 176.870 0.110 0.000 0.993 102 L CA -0.885 53.980 54.840 0.042 0.000 0.819 102 L CB 1.888 43.960 42.059 0.022 0.000 1.294 102 L HN 0.262 nan 8.230 nan 0.000 0.414 103 A N 2.261 125.097 122.820 0.027 0.000 2.322 103 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 103 A C -0.887 176.709 177.584 0.020 0.000 1.134 103 A CA -0.614 51.464 52.037 0.068 0.000 0.831 103 A CB 1.595 20.573 19.000 -0.036 0.000 1.288 103 A HN 0.646 nan 8.150 nan 0.000 0.472 104 R N 0.297 120.799 120.500 0.003 0.000 2.295 104 R HA 0.580 4.920 4.340 -0.000 0.000 0.324 104 R C -1.591 174.691 176.300 -0.030 0.000 0.968 104 R CA -0.150 55.946 56.100 -0.007 0.000 0.837 104 R CB 1.030 31.320 30.300 -0.017 0.000 1.133 104 R HN 0.435 nan 8.270 nan 0.000 0.450 105 V N 5.506 125.440 119.914 0.033 0.000 2.448 105 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 105 V C -0.255 175.919 176.094 0.133 0.000 1.025 105 V CA -0.849 61.487 62.300 0.061 0.000 0.859 105 V CB 1.845 33.760 31.823 0.153 0.000 0.988 105 V HN 0.514 nan 8.190 nan 0.000 0.431 106 V N 3.787 123.686 119.914 -0.025 0.000 2.863 106 V HA 0.237 4.357 4.120 -0.000 0.000 0.307 106 V C 1.547 177.340 176.094 -0.501 0.000 1.061 106 V CA 0.415 62.631 62.300 -0.139 0.000 1.024 106 V CB 1.804 33.538 31.823 -0.149 0.000 1.049 106 V HN 1.057 nan 8.190 nan 0.000 0.471 107 S N 1.424 116.590 115.700 -0.890 0.000 2.419 107 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 107 S C 1.199 175.240 174.600 -0.931 0.000 1.019 107 S CA 1.436 58.581 58.200 -1.758 0.000 0.982 107 S CB -0.504 61.854 63.200 -1.403 0.000 0.789 107 S HN 0.971 nan 8.310 nan 0.000 0.490 108 D N 0.289 120.383 120.400 -0.510 0.000 2.349 108 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 108 D C 1.423 177.595 176.300 -0.212 0.000 1.029 108 D CA 0.690 54.511 54.000 -0.298 0.000 0.879 108 D CB -0.627 40.051 40.800 -0.203 0.000 0.906 108 D HN 0.652 nan 8.370 nan 0.000 0.528 109 G N -0.077 108.590 108.800 -0.223 0.000 2.179 109 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 109 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 109 G C -0.070 174.757 174.900 -0.122 0.000 0.990 109 G CA -0.051 44.981 45.100 -0.114 0.000 0.646 109 G HN 0.479 nan 8.290 nan 0.000 0.517 110 E N 0.615 120.721 120.200 -0.157 0.000 2.344 110 E HA 0.431 4.781 4.350 -0.000 0.000 0.270 110 E C -0.132 176.312 176.600 -0.260 0.000 1.021 110 E CA -0.129 56.159 56.400 -0.186 0.000 0.887 110 E CB 0.880 30.493 29.700 -0.145 0.000 0.997 110 E HN 0.158 nan 8.360 nan 0.000 0.429 111 V N 5.612 125.240 119.914 -0.476 0.000 2.555 111 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 111 V C -0.594 175.133 176.094 -0.612 0.000 1.038 111 V CA -0.934 60.980 62.300 -0.643 0.000 0.887 111 V CB 1.601 32.744 31.823 -1.133 0.000 0.991 111 V HN 0.508 nan 8.190 nan 0.000 0.434 112 L N 4.977 125.995 121.223 -0.340 0.000 2.349 112 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 112 L C -1.066 175.790 176.870 -0.022 0.000 0.996 112 L CA -0.566 54.175 54.840 -0.164 0.000 0.825 112 L CB 1.106 43.111 42.059 -0.091 0.000 1.243 112 L HN 0.753 nan 8.230 nan 0.000 0.412 113 Y N 4.485 124.733 120.300 -0.086 0.000 2.346 113 Y HA 0.592 5.142 4.550 -0.000 0.000 0.332 113 Y C -0.708 175.201 175.900 0.015 0.000 0.985 113 Y CA -1.228 56.874 58.100 0.003 0.000 1.112 113 Y CB 2.064 40.614 38.460 0.150 0.000 1.170 113 Y HN 0.649 nan 8.280 nan 0.000 0.447 114 M N 10.243 129.611 119.600 -0.387 0.000 2.353 114 M HA 0.353 4.833 4.480 -0.000 0.000 0.218 114 M C -2.907 173.053 176.300 -0.568 0.000 1.044 114 M CA -1.682 53.373 55.300 -0.408 0.000 0.615 114 M CB 0.777 33.206 32.600 -0.284 0.000 1.531 114 M HN 0.381 nan 8.290 nan 0.000 0.378 115 P HA 0.135 nan 4.420 nan 0.000 0.274 115 P C -0.686 176.405 177.300 -0.348 0.000 1.231 115 P CA -0.090 62.693 63.100 -0.528 0.000 0.790 115 P CB 1.273 32.654 31.700 -0.531 0.000 0.951 116 S N 1.590 117.128 115.700 -0.271 0.000 2.475 116 S HA 0.507 4.977 4.470 -0.000 0.000 0.281 116 S C -0.207 174.275 174.600 -0.197 0.000 1.198 116 S CA -0.680 57.462 58.200 -0.098 0.000 1.063 116 S CB -0.559 62.658 63.200 0.028 0.000 0.972 116 S HN 0.246 nan 8.310 nan 0.000 0.486 117 I N 4.466 124.797 120.570 -0.398 0.000 2.465 117 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 117 I C 0.058 175.887 176.117 -0.481 0.000 1.014 117 I CA -0.763 60.236 61.300 -0.500 0.000 1.093 117 I CB 1.975 39.550 38.000 -0.708 0.000 1.267 117 I HN 0.504 nan 8.210 nan 0.000 0.431 118 R N 5.800 126.175 120.500 -0.209 0.000 2.312 118 R HA 0.556 4.896 4.340 -0.000 0.000 0.311 118 R C -1.011 175.263 176.300 -0.044 0.000 1.004 118 R CA -0.245 55.808 56.100 -0.078 0.000 0.902 118 R CB 1.298 31.579 30.300 -0.031 0.000 1.073 118 R HN 0.716 nan 8.270 nan 0.000 0.457 119 Q N 3.079 122.912 119.800 0.054 0.000 2.386 119 Q HA 0.300 4.640 4.340 -0.000 0.000 0.274 119 Q C -1.399 174.467 176.000 -0.224 0.000 1.011 119 Q CA -0.860 54.886 55.803 -0.096 0.000 0.867 119 Q CB 1.795 30.485 28.738 -0.080 0.000 1.409 119 Q HN 0.613 nan 8.270 nan 0.000 0.395 120 R N 1.847 122.111 120.500 -0.393 0.000 2.486 120 R HA 0.624 4.964 4.340 -0.000 0.000 0.286 120 R C -0.953 174.971 176.300 -0.627 0.000 0.999 120 R CA -0.217 55.705 56.100 -0.298 0.000 0.993 120 R CB 0.940 31.161 30.300 -0.132 0.000 1.084 120 R HN 0.346 nan 8.270 nan 0.000 0.487 121 F N -0.737 119.237 119.950 0.040 0.000 2.599 121 F HA 0.270 4.797 4.527 0.000 0.000 0.311 121 F C 0.272 176.090 175.800 0.029 0.000 1.076 121 F CA -0.920 57.101 58.000 0.035 0.000 0.937 121 F CB 2.195 41.211 39.000 0.027 0.000 1.282 121 F HN 0.314 nan 8.300 nan 0.000 0.460 122 S N 2.152 117.990 115.700 0.230 0.000 2.420 122 S HA 0.764 5.234 4.470 -0.000 0.000 0.313 122 S C -0.684 174.003 174.600 0.145 0.000 1.079 122 S CA -0.294 57.995 58.200 0.147 0.000 1.104 122 S CB -0.232 63.032 63.200 0.107 0.000 0.969 122 S HN 0.899 nan 8.310 nan 0.000 0.471 123 c N 2.355 121.024 118.600 0.114 0.000 3.284 123 c HA 0.597 5.167 4.570 -0.000 0.000 0.348 123 c C -0.731 173.400 174.090 0.068 0.000 1.448 123 c CA -0.993 55.386 56.329 0.083 0.000 1.223 123 c CB 0.475 43.023 42.510 0.063 0.000 1.588 123 c HN 0.640 nan 8.230 nan 0.000 0.451 124 D N 0.777 121.206 120.400 0.048 0.000 2.348 124 D HA 0.332 4.972 4.640 -0.000 0.000 0.259 124 D C 0.860 177.177 176.300 0.028 0.000 1.296 124 D CA 0.252 54.270 54.000 0.030 0.000 0.931 124 D CB 0.901 41.707 40.800 0.009 0.000 1.067 124 D HN 0.460 nan 8.370 nan 0.000 0.503 125 V N 2.571 122.502 119.914 0.029 0.000 3.650 125 V HA -0.025 4.095 4.120 -0.000 0.000 0.271 125 V C 1.092 177.157 176.094 -0.049 0.000 1.281 125 V CA 0.293 62.602 62.300 0.016 0.000 1.120 125 V CB -0.519 31.346 31.823 0.071 0.000 0.856 125 V HN 0.635 nan 8.190 nan 0.000 0.443 126 S N 1.493 117.173 115.700 -0.034 0.000 2.558 126 S HA 0.307 4.777 4.470 -0.000 0.000 0.291 126 S C 1.352 175.902 174.600 -0.084 0.000 1.306 126 S CA 0.528 58.703 58.200 -0.042 0.000 1.056 126 S CB 0.458 63.643 63.200 -0.026 0.000 0.836 126 S HN 1.499 nan 8.310 nan 0.000 0.504 127 G N 1.367 110.122 108.800 -0.074 0.000 2.153 127 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 127 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 127 G C 0.555 175.368 174.900 -0.144 0.000 0.994 127 G CA 0.228 45.272 45.100 -0.093 0.000 0.698 127 G HN 1.494 nan 8.290 nan 0.000 0.521 128 V N -0.201 119.614 119.914 -0.165 0.000 2.594 128 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 128 V C 1.978 178.021 176.094 -0.084 0.000 1.069 128 V CA 2.940 65.104 62.300 -0.226 0.000 1.082 128 V CB -0.078 31.655 31.823 -0.149 0.000 0.680 128 V HN 0.423 nan 8.190 nan 0.000 0.469 129 D N -0.492 119.886 120.400 -0.038 0.000 2.325 129 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 129 D C 0.534 176.816 176.300 -0.030 0.000 1.096 129 D CA 0.200 54.193 54.000 -0.013 0.000 0.844 129 D CB 0.149 40.950 40.800 0.003 0.000 0.925 129 D HN 0.490 nan 8.370 nan 0.000 0.513 130 T N -0.868 113.655 114.554 -0.052 0.000 2.936 130 T HA 0.178 4.528 4.350 -0.000 0.000 0.282 130 T C 1.248 175.917 174.700 -0.051 0.000 1.003 130 T CA -0.661 61.410 62.100 -0.048 0.000 1.005 130 T CB 1.635 70.469 68.868 -0.056 0.000 1.097 130 T HN -0.108 nan 8.240 nan 0.000 0.532 131 E N 0.752 120.928 120.200 -0.041 0.000 2.085 131 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 131 E C 2.253 178.823 176.600 -0.049 0.000 0.994 131 E CA 1.269 57.646 56.400 -0.038 0.000 0.801 131 E CB -0.179 29.503 29.700 -0.030 0.000 0.743 131 E HN 0.400 nan 8.360 nan 0.000 0.453 132 S N -0.545 115.122 115.700 -0.056 0.000 2.383 132 S HA 0.069 4.539 4.470 -0.000 0.000 0.227 132 S C 0.966 175.509 174.600 -0.095 0.000 1.026 132 S CA 0.695 58.856 58.200 -0.064 0.000 0.981 132 S CB -0.485 62.680 63.200 -0.059 0.000 0.818 132 S HN 0.550 nan 8.310 nan 0.000 0.472 133 G N 0.537 109.265 108.800 -0.121 0.000 2.795 133 G HA2 0.133 4.093 3.960 -0.000 0.000 0.664 133 G HA3 0.133 4.093 3.960 -0.000 0.000 0.664 133 G C -0.305 174.438 174.900 -0.261 0.000 1.381 133 G CA -0.739 44.238 45.100 -0.205 0.000 0.853 133 G HN 0.797 nan 8.290 nan 0.000 0.545 134 A N -0.335 122.204 122.820 -0.468 0.000 2.322 134 A HA 0.813 5.133 4.320 -0.000 0.000 0.269 134 A C 0.638 178.030 177.584 -0.320 0.000 1.094 134 A CA 0.809 52.582 52.037 -0.440 0.000 0.807 134 A CB 0.822 19.438 19.000 -0.641 0.000 1.047 134 A HN 1.614 nan 8.150 nan 0.000 0.487 135 T N 1.542 116.012 114.554 -0.139 0.000 2.912 135 T HA 0.335 4.685 4.350 -0.000 0.000 0.326 135 T C -0.708 173.996 174.700 0.006 0.000 1.080 135 T CA -0.181 61.891 62.100 -0.048 0.000 1.000 135 T CB 0.300 69.138 68.868 -0.049 0.000 1.008 135 T HN 0.778 nan 8.240 nan 0.000 0.473 136 c N 5.614 124.258 118.600 0.073 0.000 2.285 136 c HA 0.607 5.177 4.570 -0.000 0.000 0.335 136 c C 0.220 174.277 174.090 -0.054 0.000 1.267 136 c CA -0.786 55.568 56.329 0.042 0.000 1.762 136 c CB -0.826 41.739 42.510 0.092 0.000 2.365 136 c HN 0.851 nan 8.230 nan 0.000 0.527 137 R N 5.314 125.785 120.500 -0.050 0.000 2.295 137 R HA 0.640 4.980 4.340 -0.000 0.000 0.324 137 R C -0.898 175.334 176.300 -0.114 0.000 0.968 137 R CA -0.202 55.856 56.100 -0.070 0.000 0.837 137 R CB 1.158 31.441 30.300 -0.029 0.000 1.133 137 R HN 0.714 nan 8.270 nan 0.000 0.450 138 I N 3.140 123.594 120.570 -0.194 0.000 2.362 138 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 138 I C -0.147 175.855 176.117 -0.190 0.000 0.994 138 I CA -0.568 60.554 61.300 -0.296 0.000 1.158 138 I CB 1.578 39.215 38.000 -0.604 0.000 1.315 138 I HN 0.311 nan 8.210 nan 0.000 0.451 139 K N 7.380 127.704 120.400 -0.127 0.000 2.265 139 K HA 0.667 4.987 4.320 -0.000 0.000 0.267 139 K C -0.987 175.427 176.600 -0.311 0.000 0.994 139 K CA -0.451 55.737 56.287 -0.165 0.000 0.860 139 K CB 1.909 34.373 32.500 -0.060 0.000 1.099 139 K HN 0.476 nan 8.250 nan 0.000 0.448 140 I N 1.827 122.191 120.570 -0.343 0.000 2.466 140 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 140 I C 0.137 176.051 176.117 -0.339 0.000 1.026 140 I CA -0.511 60.596 61.300 -0.321 0.000 1.078 140 I CB 2.192 40.117 38.000 -0.126 0.000 1.249 140 I HN 0.753 nan 8.210 nan 0.000 0.429 141 G N 2.696 111.295 108.800 -0.335 0.000 2.645 141 G HA2 0.382 4.341 3.960 -0.000 0.000 0.292 141 G HA3 0.382 4.341 3.960 -0.000 0.000 0.292 141 G C -1.409 173.717 174.900 0.377 0.000 1.415 141 G CA -0.549 44.590 45.100 0.066 0.000 0.785 141 G HN 0.450 nan 8.290 nan 0.000 0.483 142 S N -0.500 115.442 115.700 0.404 0.000 2.549 142 S HA 0.077 4.547 4.470 -0.000 0.000 0.283 142 S C 0.906 175.853 174.600 0.577 0.000 1.320 142 S CA -0.193 58.268 58.200 0.435 0.000 1.058 142 S CB 0.238 63.663 63.200 0.375 0.000 0.882 142 S HN 0.568 nan 8.310 nan 0.000 0.498 143 W N 3.671 125.147 121.300 0.294 0.000 2.476 143 W HA -0.055 4.605 4.660 -0.000 0.000 0.281 143 W C 1.441 178.059 176.519 0.164 0.000 1.230 143 W CA 1.343 58.803 57.345 0.191 0.000 1.287 143 W CB -0.039 29.491 29.460 0.117 0.000 1.108 143 W HN 0.936 nan 8.180 nan 0.000 0.567 144 T N -4.181 110.471 114.554 0.164 0.000 2.986 144 T HA 0.145 4.495 4.350 -0.000 0.000 0.264 144 T C -0.501 174.077 174.700 -0.202 0.000 0.964 144 T CA -0.136 61.922 62.100 -0.070 0.000 0.895 144 T CB -0.126 68.647 68.868 -0.158 0.000 1.163 144 T HN -0.098 nan 8.240 nan 0.000 0.517 145 H N 3.164 122.289 119.070 0.092 0.000 2.488 145 H HA 0.464 5.020 4.556 -0.000 0.000 0.322 145 H C 0.677 175.935 175.328 -0.117 0.000 1.078 145 H CA -0.861 55.147 56.048 -0.067 0.000 1.260 145 H CB 0.636 30.384 29.762 -0.022 0.000 1.425 145 H HN 0.427 nan 8.280 nan 0.000 0.471 146 H N 0.207 119.223 119.070 -0.091 0.000 2.548 146 H HA 0.075 4.631 4.556 -0.000 0.000 0.366 146 H C 0.855 176.121 175.328 -0.103 0.000 1.433 146 H CA 0.092 55.963 56.048 -0.295 0.000 1.443 146 H CB 0.733 30.256 29.762 -0.399 0.000 1.594 146 H HN 0.659 nan 8.280 nan 0.000 0.608 147 S N 0.098 115.849 115.700 0.084 0.000 2.447 147 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 147 S C 1.628 176.276 174.600 0.081 0.000 1.006 147 S CA 0.456 58.695 58.200 0.065 0.000 0.957 147 S CB -0.294 62.930 63.200 0.041 0.000 0.773 147 S HN 0.629 nan 8.310 nan 0.000 0.507 148 R N 0.761 121.368 120.500 0.179 0.000 2.323 148 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 148 R C 1.517 177.828 176.300 0.018 0.000 0.988 148 R CA 0.872 57.043 56.100 0.119 0.000 1.041 148 R CB -0.014 30.395 30.300 0.182 0.000 0.926 148 R HN 0.645 nan 8.270 nan 0.000 0.476 149 E N -0.385 119.776 120.200 -0.066 0.000 2.406 149 E HA 0.223 4.573 4.350 -0.000 0.000 0.204 149 E C 0.074 176.624 176.600 -0.084 0.000 0.820 149 E CA 0.235 56.566 56.400 -0.115 0.000 1.136 149 E CB 0.917 30.506 29.700 -0.185 0.000 1.129 149 E HN 0.054 nan 8.360 nan 0.000 0.530 150 I N 1.970 122.525 120.570 -0.025 0.000 2.466 150 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 150 I C -0.578 175.573 176.117 0.055 0.000 1.026 150 I CA -0.738 60.575 61.300 0.022 0.000 1.078 150 I CB 2.034 40.071 38.000 0.061 0.000 1.249 150 I HN -0.018 nan 8.210 nan 0.000 0.429 151 S N 5.767 121.502 115.700 0.058 0.000 2.541 151 S HA 0.740 5.210 4.470 -0.000 0.000 0.283 151 S C -0.399 174.252 174.600 0.085 0.000 1.196 151 S CA -0.703 57.538 58.200 0.068 0.000 1.062 151 S CB 1.951 65.185 63.200 0.056 0.000 1.009 151 S HN 0.479 nan 8.310 nan 0.000 0.502 152 V N -0.645 119.321 119.914 0.086 0.000 2.444 152 V HA 0.757 4.877 4.120 -0.000 0.000 0.294 152 V C -1.425 174.710 176.094 0.068 0.000 1.022 152 V CA -0.641 61.709 62.300 0.085 0.000 0.850 152 V CB 0.868 32.744 31.823 0.088 0.000 0.992 152 V HN 0.882 nan 8.190 nan 0.000 0.426 153 D N 6.006 126.446 120.400 0.067 0.000 2.490 153 D HA 0.700 5.340 4.640 -0.000 0.000 0.232 153 D C -2.951 173.378 176.300 0.049 0.000 1.053 153 D CA -1.249 52.783 54.000 0.053 0.000 0.914 153 D CB 3.025 43.856 40.800 0.053 0.000 1.431 153 D HN 0.559 nan 8.370 nan 0.000 0.483 154 P HA 0.190 nan 4.420 nan 0.000 0.284 154 P C -0.451 176.871 177.300 0.037 0.000 1.258 154 P CA -0.503 62.616 63.100 0.032 0.000 0.824 154 P CB 1.000 32.711 31.700 0.018 0.000 1.038 155 T N -0.827 113.752 114.554 0.041 0.000 2.732 155 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 155 T C 0.214 174.935 174.700 0.035 0.000 0.993 155 T CA -0.397 61.729 62.100 0.043 0.000 0.966 155 T CB -0.714 68.184 68.868 0.051 0.000 1.047 155 T HN 0.431 nan 8.240 nan 0.000 0.527 156 T N 0.976 115.550 114.554 0.034 0.000 2.728 156 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 156 T C -0.427 174.295 174.700 0.036 0.000 0.940 156 T CA -0.827 61.290 62.100 0.030 0.000 1.013 156 T CB 0.399 69.282 68.868 0.025 0.000 0.912 156 T HN 0.628 nan 8.240 nan 0.000 0.484 157 E N 2.250 122.471 120.200 0.035 0.000 3.406 157 E HA 0.176 4.526 4.350 -0.000 0.000 0.210 157 E C 0.718 177.340 176.600 0.037 0.000 1.167 157 E CA -0.576 55.851 56.400 0.046 0.000 1.132 157 E CB 0.083 29.813 29.700 0.050 0.000 1.309 157 E HN 0.702 nan 8.360 nan 0.000 0.424 158 N N 0.086 118.805 118.700 0.032 0.000 2.139 158 N HA -0.302 4.438 4.740 -0.000 0.000 0.199 158 N C 0.844 176.362 175.510 0.013 0.000 1.003 158 N CA 1.141 54.204 53.050 0.021 0.000 0.892 158 N CB -0.321 38.179 38.487 0.022 0.000 1.039 158 N HN 0.199 nan 8.380 nan 0.000 0.461 159 S N 0.654 116.367 115.700 0.022 0.000 2.605 159 S HA -0.203 4.267 4.470 -0.000 0.000 0.309 159 S C 0.011 174.590 174.600 -0.035 0.000 1.257 159 S CA -0.024 58.173 58.200 -0.006 0.000 1.033 159 S CB -0.216 63.003 63.200 0.031 0.000 0.742 159 S HN 0.480 nan 8.310 nan 0.000 0.487 160 D N 1.892 122.244 120.400 -0.079 0.000 2.414 160 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 160 D C 1.063 177.314 176.300 -0.081 0.000 1.129 160 D CA -0.043 53.909 54.000 -0.080 0.000 0.885 160 D CB 0.573 41.314 40.800 -0.099 0.000 1.198 160 D HN 0.497 nan 8.370 nan 0.000 0.437 161 D N 1.643 122.012 120.400 -0.052 0.000 2.097 161 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 161 D C 1.164 177.441 176.300 -0.039 0.000 0.989 161 D CA 1.112 55.093 54.000 -0.032 0.000 0.827 161 D CB -0.101 40.672 40.800 -0.046 0.000 0.966 161 D HN 0.319 nan 8.370 nan 0.000 0.456 162 S N 0.752 116.415 115.700 -0.062 0.000 2.754 162 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 162 S C 1.489 176.076 174.600 -0.021 0.000 0.951 162 S CA -0.019 58.182 58.200 0.001 0.000 0.954 162 S CB 0.343 63.550 63.200 0.012 0.000 0.780 162 S HN 0.285 nan 8.310 nan 0.000 0.509 163 E N 1.784 121.870 120.200 -0.190 0.000 2.085 163 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 163 E C 0.469 176.761 176.600 -0.513 0.000 0.994 163 E CA 1.625 57.759 56.400 -0.443 0.000 0.801 163 E CB -0.205 29.064 29.700 -0.719 0.000 0.743 163 E HN 0.706 nan 8.360 nan 0.000 0.453 164 Y N -1.135 119.126 120.300 -0.064 0.000 2.584 164 Y HA 0.277 4.827 4.550 -0.000 0.000 0.254 164 Y C -0.178 175.656 175.900 -0.110 0.000 1.177 164 Y CA -0.960 57.043 58.100 -0.161 0.000 1.216 164 Y CB -0.203 37.966 38.460 -0.485 0.000 1.172 164 Y HN -0.041 nan 8.280 nan 0.000 0.529 165 F N 1.293 121.210 119.950 -0.055 0.000 2.471 165 F HA 0.303 4.830 4.527 -0.000 0.000 0.353 165 F C 0.902 176.685 175.800 -0.029 0.000 1.113 165 F CA -0.595 57.389 58.000 -0.027 0.000 1.262 165 F CB 0.803 39.797 39.000 -0.009 0.000 1.146 165 F HN -0.160 nan 8.300 nan 0.000 0.578 166 S N 4.482 119.731 115.700 -0.752 0.000 2.488 166 S HA 0.047 4.517 4.470 -0.000 0.000 0.278 166 S C 1.015 175.335 174.600 -0.465 0.000 1.259 166 S CA -0.318 57.583 58.200 -0.498 0.000 1.061 166 S CB 0.364 63.318 63.200 -0.410 0.000 0.910 166 S HN 0.803 nan 8.310 nan 0.000 0.491 167 Q N 4.028 123.596 119.800 -0.388 0.000 2.437 167 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 167 Q C 0.123 175.881 176.000 -0.403 0.000 0.972 167 Q CA 1.521 57.085 55.803 -0.398 0.000 0.903 167 Q CB -0.275 28.144 28.738 -0.532 0.000 0.967 167 Q HN 0.885 nan 8.270 nan 0.000 0.486 168 Y N 0.480 120.727 120.300 -0.088 0.000 2.458 168 Y HA 0.293 4.843 4.550 0.000 0.000 0.256 168 Y C 1.001 176.864 175.900 -0.062 0.000 1.159 168 Y CA -0.524 57.540 58.100 -0.061 0.000 1.261 168 Y CB 0.428 38.856 38.460 -0.054 0.000 1.119 168 Y HN 0.032 nan 8.280 nan 0.000 0.524 169 S N 0.819 116.521 115.700 0.002 0.000 2.566 169 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 169 S C 1.556 176.200 174.600 0.074 0.000 1.343 169 S CA -0.411 57.818 58.200 0.047 0.000 1.036 169 S CB 0.686 63.882 63.200 -0.006 0.000 0.866 169 S HN 0.407 nan 8.310 nan 0.000 0.526 170 R N 1.518 122.029 120.500 0.018 0.000 2.237 170 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 170 R C -0.226 175.817 176.300 -0.429 0.000 1.080 170 R CA 0.824 56.756 56.100 -0.279 0.000 0.995 170 R CB -0.178 29.787 30.300 -0.559 0.000 0.875 170 R HN 0.520 nan 8.270 nan 0.000 0.462 171 F N 0.594 120.668 119.950 0.206 0.000 2.541 171 F HA 0.270 4.797 4.527 -0.000 0.000 0.331 171 F C 0.475 176.480 175.800 0.342 0.000 1.057 171 F CA -1.185 56.976 58.000 0.268 0.000 0.975 171 F CB 1.105 40.308 39.000 0.338 0.000 1.246 171 F HN -0.099 nan 8.300 nan 0.000 0.484 172 E N 0.575 121.012 120.200 0.395 0.000 2.343 172 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 172 E C -1.620 174.964 176.600 -0.025 0.000 0.895 172 E CA -0.799 55.721 56.400 0.200 0.000 0.767 172 E CB 2.487 32.267 29.700 0.133 0.000 1.248 172 E HN 0.556 nan 8.360 nan 0.000 0.440 173 I N 3.295 123.697 120.570 -0.279 0.000 2.304 173 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 173 I C 1.016 177.046 176.117 -0.145 0.000 1.018 173 I CA -0.456 60.663 61.300 -0.301 0.000 1.260 173 I CB 0.941 38.621 38.000 -0.534 0.000 1.390 173 I HN 0.567 nan 8.210 nan 0.000 0.475 174 L N 4.115 125.284 121.223 -0.089 0.000 2.127 174 L HA 0.171 4.511 4.340 -0.000 0.000 0.203 174 L C 0.249 177.079 176.870 -0.065 0.000 1.080 174 L CA 0.945 55.746 54.840 -0.064 0.000 0.768 174 L CB -0.109 41.918 42.059 -0.053 0.000 0.924 174 L HN 0.609 nan 8.230 nan 0.000 0.444 175 D N -1.793 118.563 120.400 -0.074 0.000 2.706 175 D HA 0.392 5.032 4.640 -0.000 0.000 0.225 175 D C -1.509 174.755 176.300 -0.060 0.000 1.241 175 D CA -0.154 53.811 54.000 -0.058 0.000 0.784 175 D CB 2.695 43.470 40.800 -0.043 0.000 1.521 175 D HN -0.329 nan 8.370 nan 0.000 0.461 176 V N 2.157 122.053 119.914 -0.030 0.000 2.482 176 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 176 V C -0.068 176.033 176.094 0.012 0.000 1.026 176 V CA -0.631 61.672 62.300 0.006 0.000 0.856 176 V CB 1.621 33.490 31.823 0.076 0.000 1.001 176 V HN 0.727 nan 8.190 nan 0.000 0.424 177 T N 1.993 116.551 114.554 0.007 0.000 2.887 177 T HA 0.758 5.108 4.350 -0.000 0.000 0.288 177 T C -0.901 173.802 174.700 0.005 0.000 1.021 177 T CA -0.832 61.270 62.100 0.004 0.000 1.000 177 T CB 2.270 71.135 68.868 -0.005 0.000 1.034 177 T HN 0.549 nan 8.240 nan 0.000 0.467 178 Q N 1.485 121.287 119.800 0.004 0.000 2.304 178 Q HA 0.501 4.841 4.340 -0.000 0.000 0.270 178 Q C -1.142 174.858 176.000 0.000 0.000 1.035 178 Q CA -0.850 54.952 55.803 -0.001 0.000 0.781 178 Q CB 3.003 31.741 28.738 0.001 0.000 1.261 178 Q HN 0.651 nan 8.270 nan 0.000 0.444 179 K N 1.181 121.579 120.400 -0.003 0.000 2.443 179 K HA 0.413 4.733 4.320 -0.000 0.000 0.251 179 K C -0.937 175.666 176.600 0.005 0.000 0.972 179 K CA -1.041 55.248 56.287 0.003 0.000 0.833 179 K CB 2.217 34.718 32.500 0.002 0.000 1.317 179 K HN 0.408 nan 8.250 nan 0.000 0.441 180 K N 0.959 121.367 120.400 0.013 0.000 2.144 180 K HA 0.339 4.659 4.320 -0.000 0.000 0.270 180 K C -0.313 176.300 176.600 0.022 0.000 1.005 180 K CA -0.407 55.892 56.287 0.020 0.000 0.932 180 K CB 0.838 33.356 32.500 0.030 0.000 1.021 180 K HN 0.419 nan 8.250 nan 0.000 0.462 181 N N -0.034 118.683 118.700 0.029 0.000 3.387 181 N HA 0.477 5.217 4.740 -0.000 0.000 0.322 181 N C -1.806 173.740 175.510 0.059 0.000 1.588 181 N CA -0.318 52.752 53.050 0.034 0.000 0.778 181 N CB 2.018 40.520 38.487 0.026 0.000 1.883 181 N HN 0.885 nan 8.380 nan 0.000 0.628 182 S N -1.019 114.721 115.700 0.066 0.000 2.567 182 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 182 S C -1.298 173.347 174.600 0.074 0.000 1.152 182 S CA -0.675 57.587 58.200 0.103 0.000 0.835 182 S CB 0.491 63.745 63.200 0.090 0.000 1.115 182 S HN 0.640 nan 8.310 nan 0.000 0.459 183 V N -0.667 119.305 119.914 0.097 0.000 2.680 183 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 183 V C -0.643 175.351 176.094 -0.166 0.000 1.052 183 V CA -0.355 61.893 62.300 -0.087 0.000 0.908 183 V CB 1.585 33.370 31.823 -0.064 0.000 1.001 183 V HN 0.978 nan 8.190 nan 0.000 0.431 184 T N 4.858 119.192 114.554 -0.366 0.000 2.934 184 T HA 0.621 4.971 4.350 -0.000 0.000 0.328 184 T C -1.229 173.258 174.700 -0.355 0.000 1.068 184 T CA 0.004 61.965 62.100 -0.233 0.000 1.018 184 T CB 0.100 68.908 68.868 -0.099 0.000 1.009 184 T HN 0.670 nan 8.240 nan 0.000 0.471 185 Y N 0.389 120.669 120.300 -0.033 0.000 2.496 185 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 185 Y C 1.674 177.549 175.900 -0.043 0.000 1.140 185 Y CA -1.104 56.960 58.100 -0.060 0.000 1.166 185 Y CB 1.479 39.861 38.460 -0.130 0.000 1.249 185 Y HN 0.426 nan 8.280 nan 0.000 0.479 186 S N -0.125 115.656 115.700 0.135 0.000 2.527 186 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 186 S C 1.679 176.302 174.600 0.039 0.000 0.985 186 S CA 0.824 59.062 58.200 0.063 0.000 0.921 186 S CB -0.532 62.695 63.200 0.046 0.000 0.772 186 S HN 0.888 nan 8.310 nan 0.000 0.529 187 C N 0.256 119.571 119.300 0.025 0.000 2.466 187 C HA 0.343 4.803 4.460 -0.000 0.000 0.283 187 C C 0.646 175.635 174.990 -0.000 0.000 1.472 187 C CA -1.413 57.595 59.018 -0.016 0.000 1.765 187 C CB -2.356 25.335 27.740 -0.081 0.000 1.724 187 C HN 0.510 nan 8.230 nan 0.000 0.560 188 C N -0.061 119.266 119.300 0.046 0.000 2.928 188 C HA 0.353 4.813 4.460 -0.000 0.000 0.396 188 C C -1.409 173.671 174.990 0.150 0.000 1.052 188 C CA -0.550 58.540 59.018 0.119 0.000 1.251 188 C CB 0.831 28.660 27.740 0.148 0.000 1.684 188 C HN 0.193 nan 8.230 nan 0.000 0.501 189 P HA -0.072 nan 4.420 nan 0.000 0.218 189 P C 0.198 177.509 177.300 0.018 0.000 1.149 189 P CA 1.354 64.468 63.100 0.023 0.000 0.817 189 P CB 0.471 32.154 31.700 -0.028 0.000 0.785 190 E N -0.502 119.704 120.200 0.009 0.000 2.216 190 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 190 E C -0.227 176.421 176.600 0.080 0.000 0.997 190 E CA -0.820 55.545 56.400 -0.059 0.000 0.817 190 E CB 0.884 30.428 29.700 -0.260 0.000 1.096 190 E HN 0.015 nan 8.360 nan 0.000 0.393 191 A N 3.117 125.978 122.820 0.069 0.000 2.587 191 A HA -0.009 4.311 4.320 -0.000 0.000 0.235 191 A C -1.035 176.648 177.584 0.164 0.000 1.044 191 A CA 0.612 52.730 52.037 0.134 0.000 0.754 191 A CB -0.039 19.000 19.000 0.066 0.000 0.968 191 A HN 0.493 nan 8.150 nan 0.000 0.509 192 Y N 0.903 121.244 120.300 0.067 0.000 2.331 192 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 192 Y C 0.599 176.593 175.900 0.157 0.000 0.992 192 Y CA -0.712 57.463 58.100 0.126 0.000 1.121 192 Y CB 1.240 39.780 38.460 0.134 0.000 1.184 192 Y HN 0.736 nan 8.280 nan 0.000 0.469 193 E N 2.860 123.210 120.200 0.250 0.000 2.354 193 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 193 E C -0.934 175.792 176.600 0.210 0.000 1.036 193 E CA -0.275 56.236 56.400 0.185 0.000 0.876 193 E CB 0.615 30.389 29.700 0.124 0.000 1.009 193 E HN 0.575 nan 8.360 nan 0.000 0.416 194 D N -0.126 120.352 120.400 0.130 0.000 2.552 194 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 194 D C -1.151 175.151 176.300 0.003 0.000 1.139 194 D CA -0.867 53.153 54.000 0.032 0.000 0.914 194 D CB 0.939 41.700 40.800 -0.065 0.000 1.461 194 D HN 0.138 nan 8.370 nan 0.000 0.462 195 V N 0.283 120.171 119.914 -0.043 0.000 2.398 195 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 195 V C -0.050 176.003 176.094 -0.069 0.000 1.026 195 V CA -0.678 61.600 62.300 -0.036 0.000 0.868 195 V CB 1.101 32.908 31.823 -0.027 0.000 0.982 195 V HN 0.599 nan 8.190 nan 0.000 0.443 196 E N 3.925 124.098 120.200 -0.045 0.000 2.115 196 E HA 0.458 4.808 4.350 -0.000 0.000 0.282 196 E C -1.300 175.270 176.600 -0.050 0.000 0.987 196 E CA -0.430 55.940 56.400 -0.051 0.000 0.797 196 E CB 1.519 31.205 29.700 -0.024 0.000 1.086 196 E HN 0.510 nan 8.360 nan 0.000 0.397 197 V N 4.070 123.940 119.914 -0.074 0.000 2.328 197 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 197 V C -0.225 175.844 176.094 -0.041 0.000 1.021 197 V CA -0.655 61.615 62.300 -0.050 0.000 0.838 197 V CB 1.388 33.167 31.823 -0.073 0.000 0.999 197 V HN 0.598 nan 8.190 nan 0.000 0.447 198 S N 5.986 121.672 115.700 -0.023 0.000 2.404 198 S HA 0.423 4.893 4.470 -0.000 0.000 0.309 198 S C -0.313 174.256 174.600 -0.052 0.000 1.076 198 S CA -0.324 57.854 58.200 -0.037 0.000 1.095 198 S CB 0.708 63.892 63.200 -0.027 0.000 0.972 198 S HN 0.569 nan 8.310 nan 0.000 0.484 199 L N 5.184 126.340 121.223 -0.113 0.000 2.288 199 L HA 0.323 4.663 4.340 -0.000 0.000 0.283 199 L C 0.102 176.954 176.870 -0.029 0.000 1.072 199 L CA -0.040 54.667 54.840 -0.222 0.000 0.862 199 L CB -0.058 41.645 42.059 -0.593 0.000 1.245 199 L HN 0.593 nan 8.230 nan 0.000 0.432 200 N N 5.255 123.933 118.700 -0.037 0.000 2.415 200 N HA 0.311 5.051 4.740 -0.000 0.000 0.246 200 N C -1.184 174.339 175.510 0.022 0.000 1.078 200 N CA -0.305 52.734 53.050 -0.018 0.000 0.942 200 N CB 0.415 38.869 38.487 -0.055 0.000 1.140 200 N HN 0.483 nan 8.380 nan 0.000 0.501 201 F N 1.908 121.751 119.950 -0.178 0.000 2.650 201 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 201 F C -0.980 174.794 175.800 -0.043 0.000 1.091 201 F CA -1.284 56.624 58.000 -0.153 0.000 0.962 201 F CB 1.110 39.969 39.000 -0.234 0.000 1.363 201 F HN 0.372 nan 8.300 nan 0.000 0.482 202 R N 1.081 121.613 120.500 0.052 0.000 2.692 202 R HA 0.496 4.836 4.340 -0.000 0.000 0.269 202 R C -1.853 174.632 176.300 0.309 0.000 1.030 202 R CA -1.191 54.925 56.100 0.026 0.000 0.882 202 R CB 1.652 31.925 30.300 -0.045 0.000 1.250 202 R HN 0.773 nan 8.270 nan 0.000 0.465 203 K N 1.968 122.512 120.400 0.241 0.000 2.401 203 K HA 0.093 4.413 4.320 -0.000 0.000 0.278 203 K C -0.612 175.975 176.600 -0.022 0.000 1.018 203 K CA 0.081 56.379 56.287 0.017 0.000 0.981 203 K CB 0.710 33.188 32.500 -0.037 0.000 0.933 203 K HN 0.466 nan 8.250 nan 0.000 0.477 204 K N 1.538 121.894 120.400 -0.073 0.000 2.319 204 K HA 0.169 4.489 4.320 -0.000 0.000 0.265 204 K C 0.312 176.888 176.600 -0.040 0.000 1.000 204 K CA 0.090 56.357 56.287 -0.033 0.000 0.943 204 K CB 0.977 33.459 32.500 -0.031 0.000 0.950 204 K HN 0.784 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.787 108.800 -0.022 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925